N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

C28H31F3N2O — CID 122182824

IUPACN,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
SMILESCN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3
InChIKeyAYHSCBGJZCCERQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.28
Rot. Bonds7

About N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline

N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline (PubChem CID 122182824) has the molecular formula C28H31F3N2O and a molecular weight of 468.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
PubChem CID122182824
Molecular FormulaC28H31F3N2O
Molecular Weight468.56 g/mol
Exact Mass468.24
IUPAC NameN,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
SMILESCN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3
InChIKeyAYHSCBGJZCCERQ-UHFFFAOYSA-N
XLogP6.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11151953
3-(2,4-Dimethyl-4-phenyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluoro-benzonitrile
CID 18374557
6-(3-Fluorophenyl)-2,4,4-trimethyl-1,4-dihydro-2H-3,1-benzoxazine
CID 23435595
4-[[3-(3-Nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782655
3-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
CID 24782656
(4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46882089
4-[[3-(4-Nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 58993461
4-[[3-(2-Nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 58993609
N-[(2S)-3-[(3,5-dimethylphenyl)methoxy]-1,1-diphenylpropan-2-yl]aniline
CID 44346693
3-(4,4-Dimethyl-2-phenyl-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-5-fluoro-benzonitrile
CID 44378589
(S)-N-phenyl-4-((2-phenylmorpholino)methyl)aniline
CID 44573464
(4aS,10bS)-9-tert-butyl-5-(3-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881763

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline (CID 122182824) is N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline is CN(C)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
The InChIKey is AYHSCBGJZCCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O/c1-33(2)26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-34-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,12-15,19-20H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline?
N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline has a molecular weight of 468.56 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 122182824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).